# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 17:30:28 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 4-nitrobenzene-1,2-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1C(O)=O)[N+]([O-])=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 K8G  K8G  '4-nitrobenzene-1,2-dicarboxylic acid'  ligand  20  15  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_K8G
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 K8G  C13  C  C      0   0.561  -1.4531  -1.6305   0.1094
 K8G  C02  C  C      0   0.469  -2.3854   1.1431  -0.1871
 K8G  C04  C  CR6    0   0.016  -0.9289   0.7929  -0.0851
 K8G  C05  C  CR16   0  -0.251  -0.0228   1.8431  -0.1530
 K8G  C06  C  CR16   0  -0.245   1.3386   1.6010  -0.1221
 K8G  C07  C  CR6    0   0.288   1.7790   0.2914  -0.0269
 K8G  C11  C  CR16   0  -0.287   0.8985  -0.7721   0.0403
 K8G  C12  C  CR6    0  -0.073  -0.4674  -0.5199   0.0161
 K8G  N08  N  N      1   0.331   3.2114   0.0209   0.0032
 K8G  O01  O  O      0  -0.416  -2.9464   1.2616  -1.2427
 K8G  O03  O  OH1    0  -0.572  -2.9029   1.4104   0.9939
 K8G  O09  O  O     -1  -0.368   3.5680  -1.1300   0.0707
 K8G  O10  O  O      0  -0.367   3.9636   0.9639  -0.0424
 K8G  O14  O  O      0  -0.426  -2.6433  -1.4412   0.1477
 K8G  O15  O  OH1    0  -0.583  -0.8869  -2.8201   0.1493
 K8G  H1   H  HCR6   0   0.299  -0.3738   2.8630  -0.2336
 K8G  H2   H  HCR6   0   0.316   2.0315   2.4276  -0.1737
 K8G  H3   H  HCR6   0   0.313   1.2643  -1.7847   0.1191
 K8G  H4   H  HOH1   0   0.494  -3.8331   1.6746   0.9056
 K8G  H5   H  HOH1   0   0.499  -1.5578  -3.5160   0.2234

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 K8G  O01  C02  double    1.201  0.020  1.201
 K8G  O09  N08  single    1.207  0.020  1.207
 K8G  C05  C06  aromatic  1.383  0.020  1.383
 K8G  C05  C04  aromatic  1.389  0.020  1.389
 K8G  C06  C07  aromatic  1.385  0.020  1.385
 K8G  O14  C13  double    1.206  0.020  1.206
 K8G  C02  C04  single    1.501  0.020  1.501
 K8G  C02  O03  single    1.317  0.020  1.317
 K8G  C04  C12  aromatic  1.395  0.020  1.395
 K8G  C07  N08  single    1.458  0.020  1.458
 K8G  C07  C11  aromatic  1.382  0.020  1.382
 K8G  N08  O10  double    1.207  0.020  1.207
 K8G  C12  C11  aromatic  1.389  0.020  1.389
 K8G  C12  C13  single    1.488  0.020  1.488
 K8G  C13  O15  single    1.318  0.020  1.318
 K8G  C05  H1   single    0.930  0.020  1.080
 K8G  C06  H2   single    0.930  0.020  1.080
 K8G  C11  H3   single    0.930  0.020  1.080
 K8G  O03  H4   single    0.850  0.020  0.980
 K8G  O15  H5   single    0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 K8G  O15  C13  O14  124.39  3.000
 K8G  O15  C13  C12  113.01  3.000
 K8G  O14  C13  C12  122.60  3.000
 K8G  O03  C02  O01  125.77  3.000
 K8G  O03  C02  C04  111.57  3.000
 K8G  O01  C02  C04  122.39  3.000
 K8G  C12  C04  C05  119.95  3.000
 K8G  C12  C04  C02  123.04  3.000
 K8G  C05  C04  C02  116.95  3.000
 K8G  H1   C05  C06  119.09  3.000
 K8G  H1   C05  C04  120.33  3.000
 K8G  C06  C05  C04  120.58  3.000
 K8G  H2   C06  C07  121.53  3.000
 K8G  H2   C06  C05  119.77  3.000
 K8G  C07  C06  C05  118.69  3.000
 K8G  N08  C07  C11  118.82  3.000
 K8G  C11  C07  C06  121.89  3.000
 K8G  N08  C07  C06  119.30  3.000
 K8G  H3   C11  C12  120.31  3.000
 K8G  H3   C11  C07  120.62  3.000
 K8G  C12  C11  C07  119.06  3.000
 K8G  C11  C12  C04  119.82  3.000
 K8G  C11  C12  C13  120.98  3.000
 K8G  C04  C12  C13  119.19  3.000
 K8G  O10  N08  O09  124.27  3.000
 K8G  O10  N08  C07  117.80  3.000
 K8G  O09  N08  C07  117.93  3.000
 K8G  H4   O03  C02  110.50  3.000
 K8G  H5   O15  C13  110.66  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 K8G  CONST_01  C07  C06  C05  C04    0.00   0.0  0
 K8G  CONST_02  C07  C11  C12  C04    0.00   0.0  0
 K8G  CONST_03  C11  C07  C06  C05    0.00   0.0  0
 K8G  CONST_04  C11  C12  C04  C05    0.00   0.0  0
 K8G  CONST_05  C12  C04  C05  C06    0.00   0.0  0
 K8G  CONST_06  C12  C11  C07  C06    0.00   0.0  0
 K8G  CONST_07  C05  C04  C12  C13  180.00   0.0  0
 K8G  CONST_08  C07  C11  C12  C13  180.00   0.0  0
 K8G  CONST_09  C06  C05  C04  C02  180.00   0.0  0
 K8G  CONST_10  C11  C12  C04  C02  180.00   0.0  0
 K8G  CONST_11  N08  C07  C06  C05  180.00   0.0  0
 K8G  CONST_12  N08  C07  C11  C12  180.00   0.0  0
 K8G  CONST_13  H2   C06  C05  C04  180.00   0.0  0
 K8G  CONST_14  H3   C11  C12  C04  180.00   0.0  0
 K8G  CONST_15  H1   C05  C06  C07  180.00   0.0  0
 K8G  CONST_16  O09  N08  C07  C06  180.00   0.0  0
 K8G  CONST_17  O10  N08  C07  C06    0.00   0.0  0
 K8G  CONST_18  O09  N08  C07  C11    0.00   0.0  0
 K8G  CONST_19  O10  N08  C07  C11  180.00   0.0  0
 K8G  CONST_20  H4   O03  C02  C04  180.00   0.0  0
 K8G  CONST_21  H5   O15  C13  C12  180.00   0.0  0
 K8G  Var_01    O14  C13  C12  C04   -2.61  30.0  2
 K8G  Var_02    O01  C02  C04  C05   85.76  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 K8G  plan-1  C13  0.020
 K8G  plan-1  C02  0.020
 K8G  plan-1  C04  0.020
 K8G  plan-1  C05  0.020
 K8G  plan-1  C06  0.020
 K8G  plan-1  C07  0.020
 K8G  plan-1  C11  0.020
 K8G  plan-1  C12  0.020
 K8G  plan-1  N08  0.020
 K8G  plan-1  H1   0.020
 K8G  plan-1  H2   0.020
 K8G  plan-1  H3   0.020
 K8G  plan-2  C07  0.020
 K8G  plan-2  N08  0.020
 K8G  plan-2  O09  0.020
 K8G  plan-2  O10  0.020
 K8G  plan-3  C13  0.020
 K8G  plan-3  C12  0.020
 K8G  plan-3  O14  0.020
 K8G  plan-3  O15  0.020
 K8G  plan-3  H5   0.020
 K8G  plan-4  C02  0.020
 K8G  plan-4  C04  0.020
 K8G  plan-4  O01  0.020
 K8G  plan-4  O03  0.020
 K8G  plan-4  H4   0.020

